3-(1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}-N-methylformamido)propanamide

• ChemBase编号: 852835
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: C1(C(=O)N(CCC(=O)N)C)CN(C2CCN(C3Cc4c(C3)cccc4)CC2)CCC1
• Canonical SMILES: NC(=O)CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C24H36N4O2/c1-26(12-10-23(25)29)24(30)20-7-4-11-28(17-20)21-8-13-27(14-9-21)22-15-18-5-2-3-6-19(18)16-22/h2-3,5-6,20-22H,4,7-17H2,1H3,(H2,25,29)
• InChIKey: PZTBPAKTZKPNKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}-N-methylformamido)propanamide
• IUPAC传统名: 3-(1-{1-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]piperidin-3-yl}-N-methylformamido)propanamide
• 别名: N-(3-amino-3-oxopropyl)-1'-(2,3-dihydro-1H-inden-2-yl)-N-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.276894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5191255
• LogD (pH = 7.4): -2.0927413
• Log P: 1.1072465
• 摩尔折射率: 120.2363 cm^3
• 极化性: 46.6043 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.59
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 6